Abstract
A Theoretical Study of Monophosphate Complexes of Iron (Iii) in Tetrahedral, Bipyramidal and Octahedral Environments
A. Dhouib, K. Essalah, B. Tangour and M. Abderrabba
Abstract:
A systematic theoretical DFT study of the bonding between the cation Fe3+ and the anion H2PO4- was carried out. We are interested in tetrahedral, bipyramidal and octahedral environments around the iron ion. In each case, several isomers were studied and their geometries were established. Calculated infra-red spectra were also done.
Keywords:Iron (III) complexes; Phosphate-iron compounds; DFT/B3LYP; Infra-Red spectra
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